3-methyl-7-[1-(propan-2-yl)piperidine-4-carbonyl]-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile

• ChemBase ID: 598979
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: N1(C(=O)C2CCN(CC2)C(C)C)Cc2c(c(C#N)c(nc2)C)CC1
• Canonical SMILES: N#Cc1c(C)ncc2c1CCN(C2)C(=O)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C19H26N4O/c1-13(2)22-7-4-15(5-8-22)19(24)23-9-6-17-16(12-23)11-21-14(3)18(17)10-20/h11,13,15H,4-9,12H2,1-3H3
• InChIKey: COEJEVQELVWFCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-7-[1-(propan-2-yl)piperidine-4-carbonyl]-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile
• IUPAC Traditional name: 7-(1-isopropylpiperidine-4-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
• Synonyms: 7-[(1-isopropylpiperidin-4-yl)carbonyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.1241853
• LogD (pH = 7.4): -0.7151578
• Log P: 1.2112281
• Molar Refractivity: 95.2314 cm^3
• Polarizability: 36.396416 Å^3
• Polar Surface Area: 60.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.31
• LOG S: -3.42
• Polar Surface Area: 60.23 Å^2
• Rotatable Bonds: 2